Molecular dynamics simulation of hydroxyl substituting dialkyl benzene sulfonate self-assembly membrane at air-water interface

被引：2
|
作者：
Wang Y.-F. [1 ,2 ]
Yu W.-Z. [2 ]
Hu S.-Q. [3 ]
机构：
[1] College of Geosciences in China University of Petroleum
[2] School of Petroleum Engineering in China University of Petroleum
[3] College of Science in China University of Petroleum
来源：
Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban)/Journal of China University of Petroleum (Edition of Natural Science) | 2011年 / 35卷 / 06期
关键词：
Air-water interface; Molecular dynamics; Self-assembly membrane; Simulation; Surfactants;
D O I：
10.3969/j.issn.1673-5005.2011.06.027
中图分类号：
学科分类号：
摘要：
The forming process of self-assembly membrane (SAM) consisting of sodium 2-hydroxy-3, 5-alkyl benzene sulfonate surfactant molecules at air-water interface was studied by molecular dynamics simulation. The morphology of monolayer was analyzed through density profiles, and the configuration of head groups was investigated by analysis of radial distribution function (RDF) and H-bonding distribution. And the configuration of hydrophobic alkyl chains was also investigated preliminarily by rotational time correlation function. The results show that the hydroxyl weakens electrostatic interaction among head groups and increases the surface excess concentration. Moreover, the two alkyl chains take remarkably different configuration, and the tendency to entanglement of these chains in the SAM may enhance the hydrophobic interaction between solvent and surfactant molecules.
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页码：153 / 158+163
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